GENERAL INFO

Title: 000231839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1121.31616429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5552 7.9143 2.0610 9.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0337 -111.5697 -106.5189 5.3937 13.1364 -0.5916

JOB |

Energies

Energy Value Units
SCF Done: -1121.31616786 Eh
Zero-point correction 0.216118 Eh
Thermal correction to Energy 0.232625 Eh
Thermal correction to Enthalpy 0.233569 Eh
Thermal correction to Gibbs Free Energy 0.169421 Eh
Sum of electronic and zero-point Energies -1121.100050 Eh
Sum of electronic and thermal Energies -1121.083543 Eh
Sum of electronic and thermal Enthalpies -1121.082599 Eh
Sum of electronic and thermal Free Energies -1121.146747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6265 8.5883 1.6094 9.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3784 -110.8337 -106.8036 1.7128 11.7865 -1.1144

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